1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium

C15H17N4O3S+ — CID 9282462

IUPAC1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium
SMILESCCN1C(=O)C(=O)N(C[NH+](C)Cc2nc3ccccc3s2)C1=O
InChIInChI=1S/C15H16N4O3S/c1-3-18-13(20)14(21)19(15(18)22)9-17(2)8-12-16-10-6-4-5-7-11(10)23-12/h4-7H,3,8-9H2,1-2H3/p+1
InChIKeyWNTCLVOIKNPYGI-UHFFFAOYSA-O
MW333.39 g/mol
LogP0.08
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium

1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium (PubChem CID 9282462) has the molecular formula C15H17N4O3S+ and a molecular weight of 333.39 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium
PubChem CID9282462
Molecular FormulaC15H17N4O3S+
Molecular Weight333.39 g/mol
Exact Mass333.10
IUPAC Name1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium
SMILESCCN1C(=O)C(=O)N(C[NH+](C)Cc2nc3ccccc3s2)C1=O
InChIInChI=1S/C15H16N4O3S/c1-3-18-13(20)14(21)19(15(18)22)9-17(2)8-12-16-10-6-4-5-7-11(10)23-12/h4-7H,3,8-9H2,1-2H3/p+1
InChIKeyWNTCLVOIKNPYGI-UHFFFAOYSA-O
XLogP0.08
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium
CID 11938525
1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium
CID 9282278
1,3-benzothiazol-2-ylmethyl-methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium
CID 9282551
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284737
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284735
1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9341876
1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9282578
1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9252699
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8803257
1,3-benzothiazol-2-ylmethyl-methyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8803818
1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium
CID 8801901

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium (CID 9282462) is 1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium is CCN1C(=O)C(=O)N(C[NH+](C)Cc2nc3ccccc3s2)C1=O.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium?
The InChIKey is WNTCLVOIKNPYGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16N4O3S/c1-3-18-13(20)14(21)19(15(18)22)9-17(2)8-12-16-10-6-4-5-7-11(10)23-12/h4-7H,3,8-9H2,1-2H3/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium has a molecular weight of 333.39 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium is sourced from PubChem (CID 9282462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).